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Title: Materials Data on Sm3RuO7 by Materials Project

Abstract

Sm3RuO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to seven O2- atoms to form SmO7 pentagonal bipyramids that share corners with two equivalent RuO6 octahedra, corners with three equivalent SmO7 pentagonal bipyramids, edges with two equivalent RuO6 octahedra, and edges with two equivalent SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are a spread of Sm–O bond distances ranging from 2.28–2.54 Å. In the second Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.71 Å) Sm–O bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent RuO6 octahedra, corners with four equivalent SmO7 pentagonal bipyramids, and edges with four equivalent SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There is four shorter (1.98 Å) and two longer (1.99 Å) Ru–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two equivalent Ru5+ atoms. In the second O2-more » site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Ru5+ atom.« less

Publication Date:
Other Number(s):
mp-5779
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Sm3RuO7; O-Ru-Sm
OSTI Identifier:
1276612
DOI:
10.17188/1276612

Citation Formats

The Materials Project. Materials Data on Sm3RuO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276612.
The Materials Project. Materials Data on Sm3RuO7 by Materials Project. United States. doi:10.17188/1276612.
The Materials Project. 2020. "Materials Data on Sm3RuO7 by Materials Project". United States. doi:10.17188/1276612. https://www.osti.gov/servlets/purl/1276612. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1276612,
title = {Materials Data on Sm3RuO7 by Materials Project},
author = {The Materials Project},
abstractNote = {Sm3RuO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to seven O2- atoms to form SmO7 pentagonal bipyramids that share corners with two equivalent RuO6 octahedra, corners with three equivalent SmO7 pentagonal bipyramids, edges with two equivalent RuO6 octahedra, and edges with two equivalent SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are a spread of Sm–O bond distances ranging from 2.28–2.54 Å. In the second Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.71 Å) Sm–O bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent RuO6 octahedra, corners with four equivalent SmO7 pentagonal bipyramids, and edges with four equivalent SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There is four shorter (1.98 Å) and two longer (1.99 Å) Ru–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two equivalent Ru5+ atoms. In the second O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Ru5+ atom.},
doi = {10.17188/1276612},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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